[phenixbb] Selection of Torsion NCS restraint groups

Victor Xiao victor41187 at gmail.com
Sat Oct 3 09:40:54 PDT 2015

Hi All,

I just have tried to run phenix.refine after designating the NCS groups,
and it actually worked as I expected. So only is the display not correct
(all chains are shown in every NCS groups) when I re-open ''Detect NCS
Groups'. Maybe it is a bug?


2015-10-02 22:23 GMT-07:00 Victor Xiao <victor41187 at gmail.com>:

> Dear all,
> I have a protein-DNA structure that has six molecules in ASU. All six
> molecules share the same sequence and very similar structure. However, only
> three of them bind to DNA and conformations are slightly different from the
> other three. By default, PHENIX will consider six molecules into the same
> NCS group. Now I am trying to set up two NCS group, e.g. chain A,B,C are in
> one group (no-DNA), chain D, E, F are in another group (DNA-bound).
> So I did the following steps:
> 1. I used PHENIX GUI and go to 'Utilities' -> 'Detect NCS Groups'.
> 2. Put chain A, B, C in 'Torsion NCS restraint group 1'.
> 3. 'Add group' and put chain D, E, F in 'Torsion NCS restraint group 2'.
> 4. Click 'Update and exit'.
> However, after that, when I re-open  'Utilities' -> 'Detect NCS Groups', I
> found all six chains A-F are in group 1, and all six chains A-F in group 2.
> Did I do something incorrectly? Or any other suggestion for my purpose?
> Thank you!
> Best,
> Xiao
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